[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone

C28H28ClFN2O3 — CID 87920586

IUPAC[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone
SMILESCc1ccc(C(O)CC2C(=C=O)N(COc3ccc(Cl)cc3)CCN2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H28ClFN2O3/c1-20-2-6-22(7-3-20)28(34)16-26-27(18-33)32(19-35-25-12-8-23(29)9-13-25)15-14-31(26)17-21-4-10-24(30)11-5-21/h2-13,26,28,34H,14-17,19H2,1H3
InChIKeyAPRZSTXVOFTYQF-UHFFFAOYSA-N
MW494.99 g/mol
LogP5.15
Rot. Bonds8

About [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone

[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone (PubChem CID 87920586) has the molecular formula C28H28ClFN2O3 and a molecular weight of 494.99 g/mol. Its IUPAC name is [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone.

Molecular Properties

Compound Name[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone
PubChem CID87920586
Molecular FormulaC28H28ClFN2O3
Molecular Weight494.99 g/mol
Exact Mass494.18
IUPAC Name[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone
SMILESCc1ccc(C(O)CC2C(=C=O)N(COc3ccc(Cl)cc3)CCN2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H28ClFN2O3/c1-20-2-6-22(7-3-20)28(34)16-26-27(18-33)32(19-35-25-12-8-23(29)9-13-25)15-14-31(26)17-21-4-10-24(30)11-5-21/h2-13,26,28,34H,14-17,19H2,1H3
InChIKeyAPRZSTXVOFTYQF-UHFFFAOYSA-N
XLogP5.15
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone?
The IUPAC name of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone (CID 87920586) is [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone.
What is the SMILES notation for [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone?
The canonical SMILES for [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone is Cc1ccc(C(O)CC2C(=C=O)N(COc3ccc(Cl)cc3)CCN2Cc2ccc(F)cc2)cc1.
What is the InChIKey of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone?
The InChIKey is APRZSTXVOFTYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN2O3/c1-20-2-6-22(7-3-20)28(34)16-26-27(18-33)32(19-35-25-12-8-23(29)9-13-25)15-14-31(26)17-21-4-10-24(30)11-5-21/h2-13,26,28,34H,14-17,19H2,1H3.
What are the key properties of [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone?
[1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone has a molecular weight of 494.99 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-chlorophenoxy)methyl]-4-[(4-fluorophenyl)methyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]piperazin-2-ylidene]methanone is sourced from PubChem (CID 87920586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).